Mrv0541 11291309302D          

 16 17  0  0  0  0            999 V2000
    6.9595   -3.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -5.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815   -4.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -2.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   -4.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5887   -4.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022028

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

> <INCHI_KEY>
TXWGINUZLBAKDF-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3

> <MOLECULAR_WEIGHT>
219.2365

> <EXACT_MASS>
219.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.104359095456687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7516461556666658

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.7105990393807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.382389760819119

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830633599929029

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
60.06500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Deschlorobenzoyl indomethacin

$$$$